Thank you, however I have an error after submitting this input file:
start MgMOF-74
title "MgMOF-74"
memory 5000 mb
geometry
C 8.59886355 17.68912997 15.23024421
O 7.79422064 18.43388815 14.85345853
O 9.40505759 16.94410501 15.60704709
Mg 7.88418289 20.67609980 14.51097681 charge 13.5
end
basis
C library 6-31+G*
O library 6-31+G*
Mg library 6-31+G*
end
charge 1.5
scf
uhf
singlet
end
It gives me this error:
Superposition of Atomic Density Guess
-------------------------------------
- The number of electrons -1 in the ECP does not
accord with a known set of completely filled shells !!!
------------------------------------------------------------------------
unrecognised pseudopotential 911
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
Can you help me with that because I do not know what is wrong. Thank you!
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